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MMsINC code: MMs00983256

Type: Ionized
Formula: C₂₂H₂₅N₂O₃S+

SMILES:

s1c2-c3c(OCc2cc1C(=O)N(Cc1occc1)CC[NH+](C)C)cccc3C

InChI:

InChI=1/C22H24N2O3S/c1-15-6-4-8-18-20(15)21-16(14-27-18)12-19(28-21)22(25)24(10-9-23(2)3)13-17-7-5-11-26-17/h4-8,11-12H,9-10,13-14H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.1584 kcal/mol

Physical Properties
Molecular Weight: 397.519 g/mol	logS: -5.66654	SlogP: 3.52862	Reactive groups: 0

Topological Properties
Globularity: 0.1139	Sterimol/B1: 3.04033	Sterimol/B2: 4.62681	Sterimol/B3: 5.72178
Sterimol/B4: 6.81316	Sterimol/L: 17.5811

Surface and Volume Properties
Accessible surface: 644.193	Positive charged surface: 425.971	Negative charged surface: 218.223	Volume: 389.625
Hydrophobic surface: 534.389	Hydrophilic surface: 109.804

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs00983255
CHEMDIV-ZINC05050022